JLO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.52Å | 1.52Å | |
| C15 | N1 | sing | 1.47Å | 1.45Å | |
| C14 | N1 | sing | 1.47Å | 1.45Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C17 | C4 | sing | 1.50Å | 1.51Å | |
| N1 | C3 | sing | 1.39Å | 1.39Å | |
| C13 | C12 | sing | 1.52Å | 1.53Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C2 | sing | 1.50Å | 1.52Å | |
| C2 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | doub | 1.36Å | 1.32Å | |
| C8 | C9 | sing | 1.41Å | 1.47Å | |
| C10 | C9 | doub | 1.36Å | 1.34Å | |
| C10 | C11 | sing | 1.40Å | 1.44Å | |
| C9 | C18 | sing | 1.51Å | 1.50Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | O1 | doub | 1.22Å | 1.25Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 111.3° | 109.3° |
| C16 | C15 | N1 | 103.7° | 108.6° |
| C15 | C16 | H5 | 109.0° | 109.5° |
| C15 | C16 | H6 | 109.0° | 109.5° |
| C16 | C15 | H7 | 110.9° | 109.6° |
| C16 | C15 | H8 | 110.9° | 109.6° |
| C16 | C17 | C4 | 110.1° | 112.3° |
| C16 | C17 | H3 | 109.3° | 108.8° |
| C16 | C17 | H4 | 109.3° | 108.8° |
| C17 | C16 | H5 | 109.0° | 109.6° |
| C17 | C16 | H6 | 109.0° | 109.5° |
| C15 | N1 | C14 | 121.3° | 110.0° |
| C15 | N1 | C3 | 118.8° | 112.2° |
| N1 | C15 | H7 | 110.9° | 109.6° |
| N1 | C15 | H8 | 110.9° | 109.6° |
| N1 | C14 | C13 | 103.1° | 108.7° |
| C14 | N1 | C3 | 119.9° | 112.1° |
| N1 | C14 | H13 | 111.1° | 109.6° |
| N1 | C14 | H14 | 111.0° | 109.6° |
| C14 | C13 | C12 | 111.9° | 109.4° |
| C14 | C13 | H11 | 108.9° | 109.5° |
| C14 | C13 | H12 | 108.9° | 109.5° |
| C13 | C14 | H13 | 111.1° | 109.7° |
| C13 | C14 | H14 | 111.0° | 109.6° |
| C17 | C4 | C3 | 121.3° | 123.1° |
| C17 | C4 | C5 | 119.1° | 116.8° |
| C4 | C17 | H3 | 109.3° | 109.0° |
| C4 | C17 | H4 | 109.3° | 108.9° |
| N1 | C3 | C4 | 119.7° | 120.1° |
| N1 | C3 | C2 | 119.7° | 120.1° |
| C13 | C12 | C2 | 111.4° | 112.3° |
| C13 | C12 | H9 | 109.0° | 109.0° |
| C13 | C12 | H10 | 109.0° | 108.9° |
| C12 | C13 | H11 | 108.9° | 109.5° |
| C12 | C13 | H12 | 108.9° | 109.5° |
| C4 | C3 | C2 | 120.7° | 119.8° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C2 | C12 | 120.5° | 123.1° |
| C3 | C2 | C1 | 119.7° | 120.1° |
| C4 | C5 | C6 | 120.1° | 120.4° |
| C4 | C5 | H1 | 119.9° | 119.8° |
| C12 | C2 | C1 | 119.8° | 116.8° |
| C2 | C12 | H9 | 109.0° | 108.9° |
| C2 | C12 | H10 | 108.9° | 108.9° |
| C2 | C1 | C6 | 119.8° | 120.3° |
| C2 | C1 | H2 | 120.1° | 119.8° |
| C5 | C6 | C1 | 120.1° | 119.3° |
| C5 | C6 | C7 | 119.0° | 120.3° |
| C6 | C5 | H1 | 119.9° | 119.8° |
| C1 | C6 | C7 | 120.9° | 120.4° |
| C6 | C1 | H2 | 120.1° | 119.8° |
| C6 | C7 | C8 | 116.0° | 120.0° |
| C6 | C7 | H15 | 122.0° | 120.0° |
| C7 | C8 | C9 | 121.3° | 120.0° |
| C8 | C7 | H15 | 122.0° | 120.0° |
| C7 | C8 | H16 | 119.4° | 120.0° |
| C8 | C9 | C10 | 117.8° | 120.0° |
| C8 | C9 | C18 | 120.8° | 120.0° |
| C9 | C8 | H16 | 119.3° | 120.0° |
| C9 | C10 | C11 | 121.0° | 120.0° |
| C10 | C9 | C18 | 121.4° | 120.0° |
| C9 | C10 | H17 | 119.5° | 120.0° |
| C11 | C10 | H17 | 119.5° | 120.0° |
| C10 | C11 | H18 | 119.8° | 120.0° |
| C10 | C11 | O1 | 120.3° | 120.0° |
| C9 | C18 | H21 | 109.5° | 109.4° |
| C9 | C18 | H22 | 109.5° | 109.5° |
| C9 | C18 | H23 | 109.5° | 109.4° |
| H3 | C17 | H4 | 109.5° | 108.9° |
| H5 | C16 | H6 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.7° |
| H9 | C12 | H10 | 109.5° | 108.9° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.7° |
| H18 | C11 | O1 | 119.8° | 120.0° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H23 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H5 | 120.3° | 120.0° |
| C15 | C16 | C17 | H6 | 120.3° | 120.0° |
| C16 | C15 | N1 | H7 | 119.1° | 119.8° |
| C16 | C15 | N1 | H8 | 119.1° | 119.7° |
| C16 | C15 | N1 | C14 | 123.6° | 173.0° |
| C15 | C16 | C17 | C4 | 46.2° | 32.7° |
| C16 | C15 | N1 | C3 | 54.9° | 61.5° |
| C15 | C16 | C17 | H3 | 73.9° | 153.4° |
| C15 | C16 | C17 | H4 | 166.3° | 88.0° |
| C15 | C16 | H5 | H6 | 119.2° | 120.0° |
| C16 | C15 | H7 | H8 | 122.7° | 120.4° |
| C17 | C16 | C15 | N1 | 66.1° | 63.9° |
| C16 | C17 | C4 | H3 | 120.1° | 120.6° |
| C16 | C17 | C4 | H4 | 120.1° | 120.6° |
| C16 | C17 | C4 | C3 | 12.0° | 0.2° |
| C16 | C17 | C4 | C5 | 167.7° | 179.1° |
| C16 | C17 | H3 | H4 | 119.7° | 118.5° |
| C17 | C16 | H5 | H6 | 119.1° | 120.1° |
| C17 | C16 | C15 | H7 | 174.8° | 176.3° |
| C17 | C16 | C15 | H8 | 52.9° | 55.8° |
| C15 | N1 | C14 | C3 | 178.5° | 125.6° |
| C15 | N1 | C14 | C13 | 126.0° | 172.9° |
| C15 | N1 | C3 | C4 | 23.4° | 27.5° |
| C15 | N1 | C3 | C2 | 155.8° | 152.0° |
| N1 | C15 | C16 | H5 | 173.6° | 56.1° |
| N1 | C15 | C16 | H6 | 54.1° | 176.1° |
| N1 | C15 | H7 | H8 | 122.7° | 120.4° |
| C15 | N1 | C14 | H13 | 115.0° | 53.1° |
| C15 | N1 | C14 | H14 | 7.0° | 67.4° |
| N1 | C14 | C13 | H13 | 119.0° | 119.8° |
| N1 | C14 | C13 | H14 | 118.9° | 119.8° |
| N1 | C14 | C13 | C12 | 63.7° | 63.9° |
| C14 | N1 | C3 | C4 | 155.2° | 151.8° |
| C14 | N1 | C3 | C2 | 25.7° | 27.6° |
| C14 | N1 | C15 | H7 | 4.6° | 53.2° |
| C14 | N1 | C15 | H8 | 117.3° | 67.3° |
| N1 | C14 | C13 | H11 | 176.0° | 176.1° |
| N1 | C14 | C13 | H12 | 56.7° | 56.1° |
| N1 | C14 | H13 | H14 | 123.0° | 120.4° |
| C13 | C14 | N1 | C3 | 55.5° | 61.6° |
| C14 | C13 | C12 | H11 | 120.3° | 120.0° |
| C14 | C13 | C12 | H12 | 120.4° | 120.0° |
| C14 | C13 | C12 | C2 | 44.3° | 32.6° |
| C14 | C13 | C12 | H9 | 76.0° | 88.1° |
| C14 | C13 | C12 | H10 | 164.6° | 153.3° |
| C14 | C13 | H11 | H12 | 118.9° | 120.1° |
| C13 | C14 | H13 | H14 | 123.0° | 120.5° |
| C17 | C4 | C3 | N1 | 0.4° | 4.0° |
| C17 | C4 | C3 | C5 | 179.7° | 178.8° |
| C17 | C4 | C3 | C2 | 179.6° | 176.5° |
| C17 | C4 | C5 | C6 | 179.7° | 178.0° |
| C17 | C4 | C5 | H1 | 0.2° | 2.0° |
| C4 | C17 | H3 | H4 | 119.7° | 118.7° |
| C4 | C17 | C16 | H5 | 166.4° | 87.3° |
| C4 | C17 | C16 | H6 | 74.1° | 152.6° |
| N1 | C3 | C4 | C2 | 179.2° | 179.5° |
| N1 | C3 | C4 | C5 | 179.9° | 177.1° |
| N1 | C3 | C2 | C12 | 0.8° | 3.9° |
| N1 | C3 | C2 | C1 | 179.9° | 177.1° |
| C3 | N1 | C15 | H7 | 174.0° | 178.7° |
| C3 | N1 | C15 | H8 | 64.1° | 58.2° |
| C3 | N1 | C14 | H13 | 63.5° | 178.6° |
| C3 | N1 | C14 | H14 | 174.4° | 58.2° |
| C13 | C12 | C2 | C3 | 11.3° | 0.2° |
| C13 | C12 | C2 | H9 | 120.3° | 120.8° |
| C13 | C12 | C2 | H10 | 120.3° | 120.6° |
| C13 | C12 | C2 | C1 | 169.4° | 179.2° |
| C13 | C12 | H9 | H10 | 119.1° | 118.6° |
| C12 | C13 | H11 | H12 | 118.9° | 120.0° |
| C12 | C13 | C14 | H13 | 55.3° | 176.3° |
| C12 | C13 | C14 | H14 | 177.4° | 55.9° |
| C4 | C3 | C2 | C12 | 180.0° | 176.6° |
| C4 | C3 | C2 | C1 | 0.8° | 2.4° |
| C3 | C4 | C5 | C6 | 0.6° | 0.9° |
| C3 | C4 | C5 | H1 | 179.5° | 179.1° |
| C3 | C4 | C17 | H3 | 108.1° | 120.4° |
| C3 | C4 | C17 | H4 | 132.1° | 120.8° |
| C2 | C3 | C4 | C5 | 0.7° | 2.4° |
| C3 | C2 | C12 | C1 | 179.3° | 179.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.9° |
| C3 | C2 | C1 | H2 | 179.3° | 179.0° |
| C3 | C2 | C12 | H9 | 109.0° | 121.0° |
| C3 | C2 | C12 | H10 | 131.6° | 120.4° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.5° |
| C4 | C5 | C6 | C7 | 179.2° | 179.6° |
| C5 | C4 | C17 | H3 | 72.2° | 58.4° |
| C5 | C4 | C17 | H4 | 47.6° | 60.3° |
| C12 | C2 | C1 | C6 | 179.9° | 178.1° |
| C12 | C2 | C1 | H2 | 0.1° | 2.0° |
| C2 | C12 | H9 | H10 | 119.1° | 118.6° |
| C2 | C12 | C13 | H11 | 164.7° | 152.6° |
| C2 | C12 | C13 | H12 | 76.1° | 87.4° |
| C2 | C1 | C6 | C5 | 0.5° | 0.5° |
| C2 | C1 | C6 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | C7 | 179.2° | 179.6° |
| C1 | C2 | C12 | H9 | 70.3° | 60.0° |
| C1 | C2 | C12 | H10 | 49.1° | 58.6° |
| C5 | C6 | C1 | C7 | 178.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 180.0° |
| C5 | C6 | C1 | H2 | 179.5° | 179.6° |
| C5 | C6 | C7 | H15 | 179.3° | 0.0° |
| C1 | C6 | C7 | C8 | 179.5° | 0.1° |
| C1 | C6 | C5 | H1 | 179.6° | 179.5° |
| C1 | C6 | C7 | H15 | 0.5° | 180.0° |
| C6 | C7 | C8 | H15 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 178.0° | 180.0° |
| C7 | C6 | C5 | H1 | 0.8° | 0.5° |
| C7 | C6 | C1 | H2 | 0.8° | 0.4° |
| C6 | C7 | C8 | H16 | 2.0° | 0.0° |
| C7 | C8 | C9 | H16 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 175.4° | 180.0° |
| C7 | C8 | C9 | C18 | 6.9° | 0.0° |
| C8 | C9 | C10 | C18 | 177.7° | 180.0° |
| C8 | C9 | C10 | C11 | 178.0° | 180.0° |
| C9 | C8 | C7 | H15 | 2.0° | 0.0° |
| C8 | C9 | C10 | H17 | 2.0° | 0.0° |
| C8 | C9 | C18 | H21 | 180.0° | 90.0° |
| C8 | C9 | C18 | H22 | 60.0° | 150.0° |
| C8 | C9 | C18 | H23 | 60.0° | 30.0° |
| C9 | C10 | C11 | H17 | 180.0° | 179.9° |
| C10 | C9 | C8 | H16 | 4.6° | 0.0° |
| C9 | C10 | C11 | H18 | 7.1° | 0.1° |
| C10 | C9 | C18 | H21 | 2.3° | 90.0° |
| C10 | C9 | C18 | H22 | 117.7° | 30.0° |
| C10 | C9 | C18 | H23 | 122.4° | 150.0° |
| C9 | C10 | C11 | O1 | 172.8° | 180.0° |
| C11 | C10 | C9 | C18 | 0.3° | 0.0° |
| C10 | C11 | H18 | O1 | 180.0° | 179.9° |
| C18 | C9 | C8 | H16 | 173.1° | 180.0° |
| C18 | C9 | C10 | H17 | 179.7° | 180.0° |
| C9 | C18 | H21 | H22 | 120.0° | 120.0° |
| C9 | C18 | H21 | H23 | 120.0° | 119.9° |
| C9 | C18 | H22 | H23 | 120.0° | 120.0° |
| H3 | C17 | C16 | H5 | 46.3° | 33.4° |
| H3 | C17 | C16 | H6 | 165.8° | 86.7° |
| H4 | C17 | C16 | H5 | 73.5° | 152.0° |
| H4 | C17 | C16 | H6 | 46.0° | 31.9° |
| H5 | C16 | C15 | H7 | 54.5° | 63.6° |
| H5 | C16 | C15 | H8 | 67.3° | 175.9° |
| H6 | C16 | C15 | H7 | 65.0° | 56.4° |
| H6 | C16 | C15 | H8 | 173.2° | 64.1° |
| H9 | C12 | C13 | H11 | 44.3° | 31.9° |
| H9 | C12 | C13 | H12 | 163.6° | 151.9° |
| H10 | C12 | C13 | H11 | 75.1° | 86.8° |
| H10 | C12 | C13 | H12 | 44.2° | 33.2° |
| H11 | C13 | C14 | H13 | 65.0° | 56.4° |
| H11 | C13 | C14 | H14 | 57.0° | 64.1° |
| H12 | C13 | C14 | H13 | 175.7° | 63.6° |
| H12 | C13 | C14 | H14 | 62.3° | 175.9° |
| H15 | C7 | C8 | H16 | 178.0° | 180.0° |
| H17 | C10 | C11 | H18 | 172.8° | 180.0° |
| H17 | C10 | C11 | O1 | 7.2° | 0.1° |
| H21 | C18 | H22 | H23 | 120.0° | 120.1° |
